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Molecule

1,2-Dioleoyl-Sn-Glycero-3-Phosphocholine

CAS: 4235-95-4 · C44H84NO8P

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number
4235-95-4
Molecular Formula
C44H84NO8P
Molecular Mass
786.13 g/mol

Identifiers

CAS Registry Number

4235-95-4

SMILES

CCCCCCCC/C=CCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=CCCCCCCCC

InChI Key

SNKAWJBJQDLSFF-NVKMUCNASA-N

InChI

InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/b22-20-,23-21-/t42-/m1/s1

Names and Synonyms

  • 1,2-Dioleoyl-Sn-Glycero-3-Phosphocholine Synonym
  • L-α-Dioleylphosphatidylcholine Synonym
  • 3,5,9-Trioxa-4-phosphaheptacos-18-en-1-aminium, 4-hydroxy-N,N,N-trimethyl-10-oxo-7-[[(9Z)-1-oxo-9-octadecen-1-yl]oxy]-, inner salt, 4-oxide, (7R,18Z)- Synonym
  • Choline, hydroxide, dihydrogen phosphate, inner salt, ester with L-1,2-diolein Synonym
  • 3,5,9-Trioxa-4-phosphaheptacos-18-en-1-aminium, 4-hydroxy-N,N,N-trimethyl-10-oxo-7-[(1-oxo-9-octadecenyl)oxy]-, hydroxide, inner salt, 4-oxide, [R-(Z,Z)]- Synonym
  • Choline phosphate, 3-ester with L-1,2-diolein Synonym
  • 3,5,9-Trioxa-4-phosphaheptacos-18-en-1-aminium, 4-hydroxy-N,N,N-trimethyl-10-oxo-7-[[(9Z)-1-oxo-9-octadecenyl]oxy]-, inner salt, 4-oxide, (7R,18Z)- Synonym
  • Olein, 1,2-di-, L-, dihydrogen phosphate, monoester with choline hydroxide Synonym
  • Dioleoyl L-α-lecithin Synonym
  • 1,2-Dioleyl-L-lecithin Synonym
  • Dioleoyllecithin Synonym
  • Dioleoyl-L-α-phosphatidylcholine Synonym
  • L-Dioleoylphosphatidylcholine Synonym
  • Dioleoyl-L-α-glycerophosphorylcholine Synonym
  • 1,2-Dioleoyl-sn-glycero-3-phosphorylcholine Synonym
  • L-α-Di(cis-9-octadecanoyl) lecithin Synonym
  • 1,2-Dioleoylphosphatidylcholine Synonym
  • L-Dioleoyl lecithin Synonym
  • 1,2-Dioleoyl-L-α-lecithin Synonym
  • sn-3-Dioleoyllecithin Synonym
  • 1,2-Dioleoyl-sn-glycero-3-phosphorylcholine Synonym
  • 1,2-Dioleoyl-sn-phosphatidylcholine Synonym
  • L-α-Dioleoyllecithin Synonym
  • Dioleoyl-3-sn-phosphatidylcholine Synonym
  • Dioleoyl-L-α-glycerophosphocholine Synonym
  • L-α-Dioleoyl phosphatidylcholine Synonym
  • DOPC Synonym
  • 3,5,9-Trioxa-4-phosphaheptacos-18-en-1-aminium, 4-hydroxy-N,N,N-trimethyl-10-oxo-7-[(1-oxo-9-octadecenyl)oxy]-, inner salt, 4-oxide, [R-(Z,Z)]- Synonym
  • 1,2-Dioleoyl-sn-glycero-3-phosphocholine Synonym
  • Dioleoylphosphatidylcholine Synonym
  • PDD 111 Synonym
  • 1,2-Dioleoyl-3-sn-phosphatidylcholine Synonym
  • 1,2-Di-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine Synonym
  • 51: PN: WO2017201317 SEQID: 124 claimed DNA Synonym
  • 1,2-Di-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine Synonym
  • 1,2-Dioleoyl-sn-glycero-3-phosphochline Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 786.13 g/mol CAS Common Chemistry
786.1289999999992 g/mol RDKit
786.129 g/mol RDKit
Canonical SMILES O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCCCCCCCC CAS Common Chemistry
InChI InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/b22-20-,23-21-/t42-/m1/s1 CAS Common Chemistry
InChI Key InChIKey=SNKAWJBJQDLSFF-NVKMUCNASA-N CAS Common Chemistry
Melting Point -21 °C CAS Common Chemistry
Name 1,2-Dioleoyl-sn-glycero-3-phosphocholine CAS Common Chemistry
Heavy Atom Count 54 RDKit
Hydrogen Bond Acceptors 8 RDKit
Hydrogen Bond Donors 0 RDKit
Rotatable Bonds 40 RDKit
Aromatic Ring Count 0 RDKit
Topological Polar Surface Area 111.19 Ų RDKit
LogP 11.724199999999989 RDKit
11.7242 RDKit
Molar Refractivity 222.15289999999897 cm³/mol RDKit
Ring Count 0 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.8636 RDKit
0.86 chempirical lib
Exact Mass 785.5934552779999 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

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MW = 786.13 g/mol. Edit any field — others recompute live.

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